ergo
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An object representing the state of the input processor. More...
Public Member Functions | |
void | registerInputVariables () |
initializes the input module by registering all the recognized variables, their types and default values. More... | |
Ergo () | |
~Ergo () | |
Public Attributes | |
struct variable * | var_list |
struct variable * | J_K_params |
struct variable * | lr_params |
struct variable * | ed_params |
struct variable * | mat_params |
struct variable * | scf_params |
struct variable * | XC_params |
struct variable * | output_params |
Molecule | molecule |
Molecule | ghostMolecule |
Molecule | extraChargesMolecule |
ergo_real | moleculeUnit |
the distance unit for inline molecule input. More... | |
enum MolType | readingMoleculeClass |
tells which inline molecule we are reading now: main or ghost. More... | |
JK::Params | jkOptions |
SCF::Options | scfOptions |
SCF::MatOptions | matOptions |
ED::Params | edOptions |
char * | Basis |
name of the current basis set. More... | |
char * | GhostBasis |
name of the ghost basis set. More... | |
BasissetNameRange | basissetRangeList [NO_OF_BASIS_SET_RANGES] |
BasissetNameRange | basissetRangeListGhost [NO_OF_BASIS_SET_RANGES] |
Static Public Attributes | |
static const int | NO_OF_BASIS_SET_RANGES = 3 |
An object representing the state of the input processor.
A way to initialize state and to cleanly shut it down and release memory is provided.
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inline |
References basissetRangeList, basissetRangeListGhost, and NO_OF_BASIS_SET_RANGES.
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inline |
References Basis, ergo_free(), GhostBasis, var_list, and variable_free().
void Ergo::registerInputVariables | ( | ) |
initializes the input module by registering all the recognized variables, their types and default values.
If configuration objects exist for some part of calculations, we make effort to take the default values they provide.
References charge, do_acc_scan_J(), do_acc_scan_K(), do_acc_scan_Vxc(), ed_params, SCF::Options::electric_field, enable_memory_usage_output(), ergo, J_K_params, jkOptions, KL, KW, KWED, KWJK, KWMAT, KWSCF, lr_params, mat_params, scf_params, scfOptions, JK::Params::threshold_J, JK::Params::threshold_K, VAR_FLOAT, VAR_INT, VAR_LIST, VAR_STRING, and XC_params.
Referenced by main().
char* Ergo::Basis |
name of the current basis set.
Referenced by es_assign_str(), es_mol_read_molecule(), es_run(), and ~Ergo().
BasissetNameRange Ergo::basissetRangeList[NO_OF_BASIS_SET_RANGES] |
Referenced by Ergo(), es_assign_range(), and es_run().
BasissetNameRange Ergo::basissetRangeListGhost[NO_OF_BASIS_SET_RANGES] |
Referenced by Ergo(), es_assign_range(), and es_run().
struct variable* Ergo::ed_params |
Referenced by registerInputVariables().
ED::Params Ergo::edOptions |
Referenced by es_run().
char* Ergo::GhostBasis |
name of the ghost basis set.
Referenced by es_assign_str(), es_mol_read_molecule(), es_run(), and ~Ergo().
Molecule Ergo::ghostMolecule |
Referenced by es_add_atom(), es_mol_begin(), es_mol_commit(), es_mol_read_molecule(), es_run(), and main().
struct variable* Ergo::J_K_params |
Referenced by registerInputVariables().
JK::Params Ergo::jkOptions |
Referenced by es_run(), registerInputVariables(), and ErgoE2Evaluator::transform().
struct variable* Ergo::lr_params |
Referenced by registerInputVariables().
struct variable* Ergo::mat_params |
Referenced by registerInputVariables().
SCF::MatOptions Ergo::matOptions |
Referenced by es_run().
Molecule Ergo::molecule |
Referenced by es_add_atom(), es_get_polarisability(), es_getexc(), es_mol_begin(), es_mol_commit(), es_mol_read_molecule(), and es_run().
ergo_real Ergo::moleculeUnit |
the distance unit for inline molecule input.
Referenced by es_add_atom(), es_mol_begin(), and es_mol_unit_angstrom().
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static |
Referenced by Ergo(), es_assign_range(), and es_run().
struct variable* Ergo::output_params |
enum MolType Ergo::readingMoleculeClass |
tells which inline molecule we are reading now: main or ghost.
Referenced by es_add_atom(), es_mol_begin(), and es_mol_commit().
struct variable* Ergo::scf_params |
Referenced by registerInputVariables().
SCF::Options Ergo::scfOptions |
Referenced by es_run(), and registerInputVariables().
struct variable* Ergo::var_list |
Referenced by es_find_var(), es_print_help(), and ~Ergo().
struct variable* Ergo::XC_params |
Referenced by registerInputVariables().